GENERAL INFO

Title: 000055265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Cl 1 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1848.72090379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6125 4.8800 -0.0514 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1728 -191.2462 -194.0725 -10.7513 -5.3830 5.7098

JOB |

Energies

Energy Value Units
SCF Done: -1848.72090984 Eh
Zero-point correction 0.368546 Eh
Thermal correction to Energy 0.396700 Eh
Thermal correction to Enthalpy 0.397644 Eh
Thermal correction to Gibbs Free Energy 0.304865 Eh
Sum of electronic and zero-point Energies -1848.352364 Eh
Sum of electronic and thermal Energies -1848.324210 Eh
Sum of electronic and thermal Enthalpies -1848.323265 Eh
Sum of electronic and thermal Free Energies -1848.416045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4693 4.9782 -0.2141 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6328 -192.6678 -194.5095 -8.4021 -6.0585 5.7572

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